ID: ALA4764926
Chembl Id: CHEMBL4764926
PubChem CID: 162661925
Max Phase: Preclinical
Molecular Formula: C25H32FN3O5
Molecular Weight: 473.55
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)NCC(C)(C)O)c2)cc1F
Standard InChI: InChI=1S/C25H32FN3O5/c1-17(30)29(15-18-5-8-23(33-4)21(26)13-18)19-6-7-22(28-9-11-34-12-10-28)20(14-19)24(31)27-16-25(2,3)32/h5-8,13-14,32H,9-12,15-16H2,1-4H3,(H,27,31)
Standard InChI Key: JNAJALUIQHNGOR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 473.55 | Molecular Weight (Monoisotopic): 473.2326 | AlogP: 2.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.29 | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: -1.56 |
| 1. Tian W,Guo J,Zhang Q,Fang S,Zhou R,Hu J,Wang M,Zhang Y,Guo JM,Chen Z,Zhu J,Zheng C. (2021) The discovery of novel small molecule allosteric activators of aldehyde dehydrogenase 2., 212 [PMID:33383258] [10.1016/j.ejmech.2020.113119] |
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